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Carbon footprint is a useful metric to output.
Tools such as the following coupled with location data associated with nodes could be useful:
https://github.com/Green-Software-Foundation/carbon-aware…
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I encountered difficulties while learning **docking with zinc metalloproteins** when using autogrid4 to generate protein_tz.glg from protein_tz.gpf. The error message is shown below, and the version …
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**In broad terms, what are you trying to do?**
Run absolute binding free energies (ABFE) for host-guest or protein-ligand systems on a scale ranging from 100-1000 systems. This is for benchmark…
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cramg updated
3 years ago
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This is intended for validation/accuracy assessment of alchemical free energy calculations; much less on "Can this method converge to the known correct answer for this given system and parameters?" (a…
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Would it be possible to make a config option to use "real science" to calculate energy costs? A formula like:
```
(net energy cost) = sum((energies of formation of products)) - sum((energies of forma…
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We also probably want to come up with some way to integrate information from solvent and complex calculations to provide true "online" estimates of the total free energy of binding, since the estimate…
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This is related to #3166 where I am trying to write a class that creates an alchemical hybrid system for running relative free energy calculations. The hybrid system will handle:
1) alchemical modif…
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When testing some Quasi harmonic approximation calculations from the examples, I seem to have come across some type of compiling error possibly. In something like `/example/Al-QHA` I'll try to run `ph…
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With additional state models and now a model for the EU, one thing we are consistently running into are challenges around how industrial CHP is currently handled in the model. In particular, there is …